5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-(cyclohexylmethyl)pyridine-3-carboxamide

C30H41Cl2N5O — CID 53317276

IUPAC5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-(cyclohexylmethyl)pyridine-3-carboxamide
SMILESC[C@H]1CN(c2ncc(C(=O)NCC3CCCCC3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H41Cl2N5O/c1-22-20-36(29-28(32)17-25(19-33-29)30(38)34-18-23-5-3-2-4-6-23)15-16-37(22)27-11-13-35(14-12-27)21-24-7-9-26(31)10-8-24/h7-10,17,19,22-23,27H,2-6,11-16,18,20-21H2,1H3,(H,34,38)/t22-/m0/s1
InChIKeyMTDWSEHSHFRGKO-QFIPXVFZSA-N
MW558.60 g/mol
LogP5.87
Rot. Bonds7

About 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-(cyclohexylmethyl)pyridine-3-carboxamide

5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-(cyclohexylmethyl)pyridine-3-carboxamide (PubChem CID 53317276) has the molecular formula C30H41Cl2N5O and a molecular weight of 558.60 g/mol. Its IUPAC name is 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-(cyclohexylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-(cyclohexylmethyl)pyridine-3-carboxamide
PubChem CID53317276
Molecular FormulaC30H41Cl2N5O
Molecular Weight558.60 g/mol
Exact Mass557.27
IUPAC Name5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-(cyclohexylmethyl)pyridine-3-carboxamide
SMILESC[C@H]1CN(c2ncc(C(=O)NCC3CCCCC3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H41Cl2N5O/c1-22-20-36(29-28(32)17-25(19-33-29)30(38)34-18-23-5-3-2-4-6-23)15-16-37(22)27-11-13-35(14-12-27)21-24-7-9-26(31)10-8-24/h7-10,17,19,22-23,27H,2-6,11-16,18,20-21H2,1H3,(H,34,38)/t22-/m0/s1
InChIKeyMTDWSEHSHFRGKO-QFIPXVFZSA-N
XLogP5.87
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.60
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-(cyclohexylmethyl)pyridine-3-carboxamide?
The IUPAC name of 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-(cyclohexylmethyl)pyridine-3-carboxamide (CID 53317276) is 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-(cyclohexylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-(cyclohexylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-(cyclohexylmethyl)pyridine-3-carboxamide is C[C@H]1CN(c2ncc(C(=O)NCC3CCCCC3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-(cyclohexylmethyl)pyridine-3-carboxamide?
The InChIKey is MTDWSEHSHFRGKO-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H41Cl2N5O/c1-22-20-36(29-28(32)17-25(19-33-29)30(38)34-18-23-5-3-2-4-6-23)15-16-37(22)27-11-13-35(14-12-27)21-24-7-9-26(31)10-8-24/h7-10,17,19,22-23,27H,2-6,11-16,18,20-21H2,1H3,(H,34,38)/t22-/m0/s1.
What are the key properties of 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-(cyclohexylmethyl)pyridine-3-carboxamide?
5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-(cyclohexylmethyl)pyridine-3-carboxamide has a molecular weight of 558.60 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-(cyclohexylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 53317276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).